2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid

C24H25FN2O5 — CID 87548598

IUPAC2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid
SMILESCC[C@H](NC(=O)[C@@](C(C)=O)(c1cccc(F)c1C(=O)O)N1CCCC1=O)c1ccccc1
InChIInChI=1S/C24H25FN2O5/c1-3-19(16-9-5-4-6-10-16)26-23(32)24(15(2)28,27-14-8-13-20(27)29)17-11-7-12-18(25)21(17)22(30)31/h4-7,9-12,19H,3,8,13-14H2,1-2H3,(H,26,32)(H,30,31)/t19-,24+/m0/s1
InChIKeyORCKYJSIVPYHGS-YADARESESA-N
MW440.47 g/mol
LogP3.20
Rot. Bonds8

About 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid

2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid (PubChem CID 87548598) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid
PubChem CID87548598
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid
SMILESCC[C@H](NC(=O)[C@@](C(C)=O)(c1cccc(F)c1C(=O)O)N1CCCC1=O)c1ccccc1
InChIInChI=1S/C24H25FN2O5/c1-3-19(16-9-5-4-6-10-16)26-23(32)24(15(2)28,27-14-8-13-20(27)29)17-11-7-12-18(25)21(17)22(30)31/h4-7,9-12,19H,3,8,13-14H2,1-2H3,(H,26,32)(H,30,31)/t19-,24+/m0/s1
InChIKeyORCKYJSIVPYHGS-YADARESESA-N
XLogP3.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid
CID 91235811
2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051
2-(aminomethyl)-N-(1-phenylpropyl)-2-propylpentanamide
CID 62305900
3-amino-2,6-difluoro-N-(1-phenylpropyl)benzamide
CID 79760394
1-methyl-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 50875269
2,6-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944481
2,6-difluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184322
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid (CID 87548598) is 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid is CC[C@H](NC(=O)[C@@](C(C)=O)(c1cccc(F)c1C(=O)O)N1CCCC1=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid?
The InChIKey is ORCKYJSIVPYHGS-YADARESESA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-3-19(16-9-5-4-6-10-16)26-23(32)24(15(2)28,27-14-8-13-20(27)29)17-11-7-12-18(25)21(17)22(30)31/h4-7,9-12,19H,3,8,13-14H2,1-2H3,(H,26,32)(H,30,31)/t19-,24+/m0/s1.
What are the key properties of 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid?
2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid has a molecular weight of 440.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,3-dioxo-2-(2-oxopyrrolidin-1-yl)-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]-6-fluorobenzoic acid is sourced from PubChem (CID 87548598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).